Chemical Components in the PDB

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PSC : Summary

Code

PSC

One-letter code

X

Molecule name

(7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE

Synonyms

PHOSPHATIDYLCHOLINE
2-LINOLEOYL-1-PALMITOYL-SN-GYCEROL-3-PHOSPHOCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S,7R,17Z,20E)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide
OpenEye OEToolkits 1.5.0 2-[[(2R)-3-hexadecanoyloxy-2-[(9Z)-octadeca-9,12-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C42 H81 N O8 P

Formal charge

1

Molecular weight

759.068 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC(OC(=O)CCCCCCC\C=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C/C=C/CCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CC=CCCCCC

IUPAC InChI

InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14+,21-20-/t40-/m1/s1

IUPAC InChI key

JLPULHDHAOZNQI-AUSZDXHESA-O
PSC

wwPDB Information

Atom count

133 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-02

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned